6,7-dimethoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline

C25H26N2O5 — CID 42598723

IUPAC6,7-dimethoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(c1ccccc1[N+](=O)[O-])N(CCOc1ccccc1)CC2
InChIInChI=1S/C25H26N2O5/c1-30-23-16-18-12-13-26(14-15-32-19-8-4-3-5-9-19)25(21(18)17-24(23)31-2)20-10-6-7-11-22(20)27(28)29/h3-11,16-17,25H,12-15H2,1-2H3
InChIKeyLHNJVWFGOZBFDI-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.64
Rot. Bonds8

About 6,7-dimethoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 42598723) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 6,7-dimethoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID42598723
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name6,7-dimethoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(c1ccccc1[N+](=O)[O-])N(CCOc1ccccc1)CC2
InChIInChI=1S/C25H26N2O5/c1-30-23-16-18-12-13-26(14-15-32-19-8-4-3-5-9-19)25(21(18)17-24(23)31-2)20-10-6-7-11-22(20)27(28)29/h3-11,16-17,25H,12-15H2,1-2H3
InChIKeyLHNJVWFGOZBFDI-UHFFFAOYSA-N
XLogP4.64
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Benzyl-1-(4,5-dimethoxy-2-nitrobenzyl)piperidine
CID 1377125
1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 42598496
7-methoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 42598722
6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 42598724
6,7-Dimethoxy-1-(4-nitro-phenyl)-1,2,3,4-tetrahydro-isoquinoline
CID 606153
(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 2078433
6,7-Dimethoxy-1-[(4-nitrophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 2770926
2-Acetyl-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 2828612
1-benzyl-6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 42598725
2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline
CID 42598962
2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline
CID 42598964
2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline
CID 42598965

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline (CID 42598723) is 6,7-dimethoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)C(c1ccccc1[N+](=O)[O-])N(CCOc1ccccc1)CC2.
What is the InChIKey of 6,7-dimethoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is LHNJVWFGOZBFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-30-23-16-18-12-13-26(14-15-32-19-8-4-3-5-9-19)25(21(18)17-24(23)31-2)20-10-6-7-11-22(20)27(28)29/h3-11,16-17,25H,12-15H2,1-2H3.
What are the key properties of 6,7-dimethoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 434.49 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 42598723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).